MMsINC Database Search


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MMsINC code: MMs00104989

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1cc(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C13H11ClN2O4S/c1-9-8-10(14)2-7-13(9)15-21(19,20)12-5-3-11(4-6-12)16(17)18/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2252 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -4.73171	SlogP: 3.35742	Reactive groups: 0

Topological Properties
Globularity: 0.281904	Sterimol/B1: 2.51198	Sterimol/B2: 3.32605	Sterimol/B3: 6.50228
Sterimol/B4: 7.00163	Sterimol/L: 12.7

Surface and Volume Properties
Accessible surface: 499.608	Positive charged surface: 182.192	Negative charged surface: 317.416	Volume: 261.875
Hydrophobic surface: 342.383	Hydrophilic surface: 157.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.